3-methyl-8-{3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 859394
• 分子式: C17H30N4O3
• 平均质量: 338.4451
• 单一同位素质量: 338.23179084
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCN(C1CN(CC1)C)C)CC2)C
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N1CCC2(CC1)CN(C(=O)O2)C)C
• InChI: InChI=1S/C17H30N4O3/c1-18-8-4-14(12-18)19(2)9-5-15(22)21-10-6-17(7-11-21)13-20(3)16(23)24-17/h14H,4-13H2,1-3H3
• InChIKey: BYIVLYLERHVSRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{3-[methyl(1-methylpyrrolidin-3-yl)amino]propanoyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[N-methyl-N-(1-methylpyrrolidin-3-yl)-beta-alanyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.5832024
• LogD (pH = 7.4): -3.1333208
• Log P: -0.8623432
• 摩尔折射率: 92.2399 cm^3
• 极化性: 36.04251 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.0
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4