1-{4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 849807
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C)C(=O)C
• InChI: InChI=1S/C20H29N3O2/c1-12-18(13(2)21-19(12)14(3)24)20(25)23-10-16-6-7-17(11-23)22(9-16)8-15-4-5-15/h15-17,21H,4-11H2,1-3H3/t16-,17-/m1/s1
• InChIKey: QZPOFZSYEAZNDM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.467978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0140771
• LogD (pH = 7.4): 0.754982
• Log P: 1.7395368
• 摩尔折射率: 99.9733 cm^3
• 极化性: 37.740154 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.33
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4