8-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 447046
• 分子式: C19H32N4O4
• 平均质量: 380.48178
• 单一同位素质量: 380.24235552
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC2(OC(=O)N(C2)CCN(CCOC)C)CC1
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C19H32N4O4/c1-21(9-10-26-2)7-8-23-13-19(27-18(23)25)3-5-22(6-4-19)17(24)16-14-11-20-12-15(14)16/h14-16,20H,3-13H2,1-2H3/t14-,15+,16+
• InChIKey: HCOXRPPCCPQFQS-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.3026023
• LogD (pH = 7.4): -5.36276
• Log P: -1.5053715
• 摩尔折射率: 100.959 cm^3
• 极化性: 39.71282 Å^3
• 极化表面积: 74.35 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: 6
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.25
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7