2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-{[(3S)-2-oxoazepan-3-yl]carbamoyl}pyrrolidin-3-yl]carbamate

• ChemBase编号: 587209
• 分子式: C18H32N4O4
• 平均质量: 368.47108
• 单一同位素质量: 368.24235552
• SMILES: N1([C@H](C(=O)N[C@@H]2C(=O)NCCCC2)C[C@@H](C1)NC(=O)OCC(C)(C)C)C
• Canonical SMILES: O=C(N[C@@H]1CN([C@@H](C1)C(=O)N[C@H]1CCCCNC1=O)C)OCC(C)(C)C
• InChI: InChI=1S/C18H32N4O4/c1-18(2,3)11-26-17(25)20-12-9-14(22(4)10-12)16(24)21-13-7-5-6-8-19-15(13)23/h12-14H,5-11H2,1-4H3,(H,19,23)(H,20,25)(H,21,24)/t12-,13-,14-/m0/s1
• InChIKey: KKFYVCNSNWNJDW-IHRRRGAJSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-{[(3S)-2-oxoazepan-3-yl]carbamoyl}pyrrolidin-3-yl]carbamate
• IUPAC传统名: 2,2-dimethylpropyl N-[(3S,5S)-1-methyl-5-{[(3S)-2-oxoazepan-3-yl]carbamoyl}pyrrolidin-3-yl]carbamate
• 别名: 2,2-dimethylpropyl [(3S,5S)-1-methyl-5-({[(3S)-2-oxoazepan-3-yl]amino}carbonyl)pyrrolidin-3-yl]carbamate

理论计算性质

JChem

• Acid pKa: 12.251732
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.26935032
• LogD (pH = 7.4): 0.441928
• Log P: 0.4655415
• 摩尔折射率: 96.9538 cm^3
• 极化性: 38.325012 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.27
• LOG S: -3.43
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6