(1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)(methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 399365
• 分子式: C29H37N3O2
• 平均质量: 459.62298
• 单一同位素质量: 459.28857744
• SMILES: C(=O)([C@@H]1[C@H]2C=C[C@@H](C1)C2)N1CCC(C(N(Cc2ncccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C29H37N3O2/c1-31(20-25-7-3-4-13-30-25)28(19-21-6-5-8-26(17-21)34-2)23-11-14-32(15-12-23)29(33)27-18-22-9-10-24(27)16-22/h3-10,13,17,22-24,27-28H,11-12,14-16,18-20H2,1-2H3/t22-,24+,27+,28?/m1/s1
• InChIKey: PBUCDRSIPPKDJT-LCQMAITASA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: (1-{1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-{1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-piperidinyl}-2-(3-methoxyphenyl)-N-methyl-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8481054
• LogD (pH = 7.4): 2.571272
• Log P: 3.8252976
• 摩尔折射率: 136.9757 cm^3
• 极化性: 53.091595 Å^3
• 极化表面积: 45.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.42
• 极化表面积: 45.67 Å^2