(1S,9S)-11-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 852613
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: n12c([C@@H]3CN(CC4(c5ncc(cc5)C)CCNCC4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H30N4O/c1-17-5-6-21(25-12-17)23(7-9-24-10-8-23)16-26-13-18-11-19(15-26)20-3-2-4-22(28)27(20)14-18/h2-6,12,18-19,24H,7-11,13-16H2,1H3/t18-,19-/m0/s1
• InChIKey: KPONTISOPDUXST-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5S)-3-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.2155166
• LogD (pH = 7.4): -3.2443278
• Log P: 1.4009573
• 摩尔折射率: 114.2028 cm^3
• 极化性: 43.293404 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3