4-(1,4-dithiepan-6-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 635901
• 分子式: C16H29N3OS2
• 平均质量: 343.55096
• 单一同位素质量: 343.17520456
• SMILES: N1(CC2(N(CC1)C)CCN(C(=O)CC2)C)C1CSCCSC1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C1CSCCSC1
• InChI: InChI=1S/C16H29N3OS2/c1-17-6-5-16(4-3-15(17)20)13-19(8-7-18(16)2)14-11-21-9-10-22-12-14/h14H,3-13H2,1-2H3
• InChIKey: MOIVABAEQBZWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,4-dithiepan-6-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1,4-dithiepan-6-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(1,4-dithiepan-6-yl)-1,9-dimethyl-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): -2.7026339
• LogD (pH = 7.4): -1.111711
• Log P: 0.50693595
• 摩尔折射率: 98.0084 cm^3
• 极化性: 38.39769 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.39
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1