3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 664852
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=c1[nH]c2CCCCc2cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H31N3O2/c26-21-19(10-17-6-1-2-7-20(17)23-21)22(27)25-13-16-8-9-18(14-25)24(12-16)11-15-4-3-5-15/h10,15-16,18H,1-9,11-14H2,(H,23,26)/t16-,18-/m1/s1
• InChIKey: VNCRVMBGASAUPD-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.976378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5316594
• LogD (pH = 7.4): -0.1963956
• Log P: 1.6903862
• 摩尔折射率: 107.5736 cm^3
• 极化性: 41.06536 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.86
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3