1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 688646
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CCC2(CC1)CCNCC2
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H32N4O/c1-19-9-2-10-20(14-13-19)15-16(22)21-11-5-17(6-12-21)3-7-18-8-4-17/h18H,2-15H2,1H3
• InChIKey: BFFGBKLBQMVRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-{3,9-diazaspiro[5.5]undecan-3-yl}-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 3-[(4-methyl-1,4-diazepan-1-yl)acetyl]-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.7471285
• LogD (pH = 7.4): -4.5330315
• Log P: -0.4868703
• 摩尔折射率: 90.9997 cm^3
• 极化性: 35.643394 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 0.64
• LOG S: -2.0
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2