1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 518893
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H28N4O2/c1-27-15-8-6-14(7-9-15)17-12-25(13-18(17)22)21(26)11-10-20-16-4-2-3-5-19(16)23-24-20/h6-9,17-18H,2-5,10-13,22H2,1H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: BCVNUXPXKBIYAJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2113261
• LogD (pH = 7.4): 0.09275169
• Log P: 1.6970944
• 摩尔折射率: 105.8505 cm^3
• 极化性: 40.621773 Å^3
• 极化表面积: 84.24 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.17
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 5