dimethyl[3-(2-{1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine

• ChemBase编号: 787896
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)[C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C
• InChI: InChI=1S/C22H34N4O/c1-24(2)9-3-10-25-13-8-23-21(25)15-6-11-26(12-7-15)22(27)20-18-16-4-5-17(14-16)19(18)20/h8,13,15-20H,3-7,9-12,14H2,1-2H3/t16-,17+,18+,19-,20-
• InChIKey: TWGBYGJUWDKWJU-AJRUKDSQSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-(2-{1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: dimethyl[3-(2-{1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]piperidin-4-yl}imidazol-1-yl)propyl]amine
• 别名: N,N-dimethyl-3-(2-{1-[(1R*,2S*,3r*,4R*,5S*)-tricyclo[3.2.1.0~2,4~]oct-3-ylcarbonyl]piperidin-4-yl}-1H-imidazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.658354
• LogD (pH = 7.4): -0.83295876
• Log P: 1.4386305
• 摩尔折射率: 107.8224 cm^3
• 极化性: 41.869656 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6