ethyl N-[(3S,5S)-5-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate

• ChemBase编号: 584288
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1([C@H](C(=O)NC[C@@H]2Oc3c(CC2)cccc3)C[C@@H](C1)NC(=O)OCC)C
• Canonical SMILES: CCOC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NC[C@H]1CCc2c(O1)cccc2)C
• InChI: InChI=1S/C19H27N3O4/c1-3-25-19(24)21-14-10-16(22(2)12-14)18(23)20-11-15-9-8-13-6-4-5-7-17(13)26-15/h4-7,14-16H,3,8-12H2,1-2H3,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1
• InChIKey: GERKFGWGBSKEKH-XHSDSOJGSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-[(3S,5S)-5-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate
• IUPAC传统名: ethyl N-[(3S,5S)-5-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]carbamoyl}-1-methylpyrrolidin-3-yl]carbamate
• 别名: ethyl [(3S,5S)-5-({[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]amino}carbonyl)-1-methylpyrrolidin-3-yl]carbamate

理论计算性质

JChem

• Acid pKa: 14.303991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4363667
• LogD (pH = 7.4): 1.3851175
• Log P: 1.4312801
• 摩尔折射率: 97.0023 cm^3
• 极化性: 38.071945 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.64
• LOG S: -3.24
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6