1-(3-{2-[methyl(2-methylpropyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide

• ChemBase编号: 651027
• 分子式: C19H32N4O4
• 平均质量: 380.48178
• 单一同位素质量: 380.24235552
• SMILES: C1(C(=O)N2CCC3(OC(=O)N(C3)CCN(CC(C)C)C)CC2)(CC1)C(=O)N
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)C1(CC1)C(=O)N)C)C
• InChI: InChI=1S/C19H32N4O4/c1-14(2)12-21(3)10-11-23-13-18(27-17(23)26)6-8-22(9-7-18)16(25)19(4-5-19)15(20)24/h14H,4-13H2,1-3H3,(H2,20,24)
• InChIKey: QFWFQCDSNXDJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[methyl(2-methylpropyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(3-{2-[methyl(2-methylpropyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
• 别名: 1-[(3-{2-[isobutyl(methyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)carbonyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.636101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2789052
• LogD (pH = 7.4): -1.8140988
• Log P: 0.025807383
• 摩尔折射率: 100.7287 cm^3
• 极化性: 39.441063 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.34
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 7