(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[5-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 510343
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C1CC1)c1ncc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)c1ccc(cn1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H28N4O2/c1-21(2)17-13-23(12-16(17)14-3-4-14)18-6-5-15(11-20-18)19(24)22-7-9-25-10-8-22/h5-6,11,14,16-17H,3-4,7-10,12-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: QGGOAJAUWOQSOM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[5-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[5-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-[5-(4-morpholinylcarbonyl)-2-pyridinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.098939
• LogD (pH = 7.4): -0.6959029
• Log P: 1.2515986
• 摩尔折射率: 98.939 cm^3
• 极化性: 37.380817 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.77
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4