9-(cyclopropylmethyl)-1-methyl-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 333998
• 分子式: C18H31N7O
• 平均质量: 361.48504
• 单一同位素质量: 361.25900865
• SMILES: n1nn(cn1)CCCN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCCn1cnnn1)CCN2C
• InChI: InChI=1S/C18H31N7O/c1-22-11-12-23(8-2-9-25-15-19-20-21-25)14-18(22)6-5-17(26)24(10-7-18)13-16-3-4-16/h15-16H,2-14H2,1H3
• InChIKey: YNOMEQUKHNOCJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6993024
• LogD (pH = 7.4): -2.1753044
• Log P: -0.42494982
• 摩尔折射率: 114.022 cm^3
• 极化性: 38.714073 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.14
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6