4-[(2-chlorophenyl)methyl]-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 845598
• 分子式: C21H30ClN3O
• 平均质量: 375.9354
• 单一同位素质量: 375.20774028
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2c(Cl)cccc2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1ccccc1Cl
• InChI: InChI=1S/C21H30ClN3O/c1-23-12-13-24(15-18-4-2-3-5-19(18)22)16-21(23)9-8-20(26)25(11-10-21)14-17-6-7-17/h2-5,17H,6-16H2,1H3
• InChIKey: RDTHDWXURNGEHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(2-chlorobenzyl)-9-(cyclopropylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3932515
• LogD (pH = 7.4): 1.2996575
• Log P: 2.6624215
• 摩尔折射率: 107.0084 cm^3
• 极化性: 41.8889 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.77
• LOG S: -4.31
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4