9-(cyclopropylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 557942
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2cnccc2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1cccnc1
• InChI: InChI=1S/C20H30N4O/c1-22-11-12-23(14-18-3-2-9-21-13-18)16-20(22)7-6-19(25)24(10-8-20)15-17-4-5-17/h2-3,9,13,17H,4-8,10-12,14-16H2,1H3
• InChIKey: PFEUNNBGHFKXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-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): -2.2292693
• LogD (pH = 7.4): -0.5370656
• Log P: 0.8407044
• 摩尔折射率: 100.0467 cm^3
• 极化性: 39.127277 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -0.99
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4