1,9-dimethyl-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 525248
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc2c(n1C)cccc2)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: O=C1CCC2(CCN1C)CN(CCN2C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H29N5O/c1-22-11-10-20(9-8-19(22)26)15-25(13-12-23(20)2)14-18-21-16-6-4-5-7-17(16)24(18)3/h4-7H,8-15H2,1-3H3
• InChIKey: UIWUKHDLKAFHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.206575
• LogD (pH = 7.4): -0.4364577
• Log P: 0.8609002
• 摩尔折射率: 103.3958 cm^3
• 极化性: 41.320847 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.5
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2