N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase编号: 858236
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CC(=O)N)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N
• InChI: InChI=1S/C20H27N3O3/c1-26-18-8-14-4-2-3-13(14)7-15(18)20(25)22-17-10-23(11-19(21)24)9-16(17)12-5-6-12/h7-8,12,16-17H,2-6,9-11H2,1H3,(H2,21,24)(H,22,25)/t16-,17+/m1/s1
• InChIKey: BXBFVVIUJNNMRU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-cyclopropyl-3-pyrrolidinyl]-6-methoxy-5-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.44661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23293273
• LogD (pH = 7.4): 1.1352638
• Log P: 1.2826489
• 摩尔折射率: 99.6338 cm^3
• 极化性: 38.18384 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.07
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6