(2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-(cyclooctylamino)pyrrolidine-2-carboxamide

• ChemBase编号: 857926
• 分子式: C29H38ClN3O3
• 平均质量: 512.08332
• 单一同位素质量: 511.26016977
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@@H](C1)NC1CCCCCCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NC1CCCCCCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H38ClN3O3/c30-23-8-6-7-22(15-23)18-33-19-25(32-24-9-4-2-1-3-5-10-24)17-26(33)29(34)31-14-13-21-11-12-27-28(16-21)36-20-35-27/h6-8,11-12,15-16,24-26,32H,1-5,9-10,13-14,17-20H2,(H,31,34)/t25-,26-/m0/s1
• InChIKey: MXYIDRRCBMUBOD-UIOOFZCWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-(cyclooctylamino)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-(cyclooctylamino)pyrrolidine-2-carboxamide
• 别名: (4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(3-chlorobenzyl)-4-(cyclooctylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.797518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.282804
• LogD (pH = 7.4): 2.766138
• Log P: 5.5339346
• 摩尔折射率: 142.596 cm^3
• 极化性: 56.512367 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.34
• LOG S: -4.1
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8