8-[(1S,3R)-3-aminocyclopentanecarbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 471084
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H]1C[C@H](N)CC1)CC2)CCOc1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1
• InChI: InChI=1S/C21H29N3O4/c22-17-7-6-16(14-17)19(25)23-10-8-21(9-11-23)15-24(20(26)28-21)12-13-27-18-4-2-1-3-5-18/h1-5,16-17H,6-15,22H2/t16-,17+/m0/s1
• InChIKey: NFFIASJIGVBRQD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1S,3R)-3-aminocyclopentanecarbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1S,3R)-3-aminocyclopentanecarbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[(1S*,3R*)-3-aminocyclopentyl]carbonyl}-3-(2-phenoxyethyl)-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: 1
• LogD (pH = 5.5): -2.1628294
• LogD (pH = 7.4): -1.7585516
• Log P: 0.861682
• 摩尔折射率: 104.0062 cm^3
• 极化性: 41.09936 Å^3
• 极化表面积: 85.1 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.47
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 5