1-cyclohexyl-3-(cyclopropylmethyl)-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 676374
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1C[C@@H]3N[C@H](C1)CC3)c2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C24H32N4O2/c29-23(26-14-18-9-10-19(15-26)25-18)17-8-11-21-22(12-17)27(13-16-6-7-16)24(30)28(21)20-4-2-1-3-5-20/h8,11-12,16,18-20,25H,1-7,9-10,13-15H2/t18-,19+
• InChIKey: HJENVLVPVQDSFB-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-1,3-benzodiazol-2-one
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylcarbonyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1041102
• LogD (pH = 7.4): 0.7467038
• Log P: 3.1026516
• 摩尔折射率: 115.6914 cm^3
• 极化性: 44.66803 Å^3
• 极化表面积: 55.89 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: 2.58
• LOG S: -5.46
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 4