1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 694190
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)C(N2CCOCC2)(C)C)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-19(2,22-7-9-25-10-8-22)18(23)21-12-16(17(20)13-21)14-5-4-6-15(11-14)24-3/h4-6,11,16-17H,7-10,12-13,20H2,1-3H3/t16-,17+/m1/s1
• InChIKey: YYQHHBNZWJIRNE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-(2-methyl-2-morpholin-4-ylpropanoyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9785008
• LogD (pH = 7.4): -0.8888492
• Log P: 0.69826627
• 摩尔折射率: 97.461 cm^3
• 极化性: 38.439255 Å^3
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 4