methyl N-(1-{2-benzyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1-oxopropan-2-yl)carbamate

• ChemBase编号: 641039
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(NC(=O)OC)C)CC2)Cc1ccccc1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C21H29N3O4/c1-16(22-20(27)28-2)19(26)23-12-10-21(11-13-23)9-8-18(25)24(15-21)14-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3,(H,22,27)
• InChIKey: PFUJFWSNWMLTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(1-{2-benzyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1-oxopropan-2-yl)carbamate
• IUPAC传统名: methyl N-(1-{2-benzyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1-oxopropan-2-yl)carbamate
• 别名: methyl [2-(2-benzyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-1-methyl-2-oxoethyl]carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.535872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1088523
• LogD (pH = 7.4): 1.1088521
• Log P: 1.1088524
• 摩尔折射率: 104.955 cm^3
• 极化性: 40.83619 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.5
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5