(3R)-3,4,4-trimethyl-1-[4-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-ol

• ChemBase编号: 628033
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccn2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(c1ccnc(c1)N1C[C@](C(C1)(C)C)(C)O)N1CCOCC1
• InChI: InChI=1S/C17H25N3O3/c1-16(2)11-20(12-17(16,3)22)14-10-13(4-5-18-14)15(21)19-6-8-23-9-7-19/h4-5,10,22H,6-9,11-12H2,1-3H3/t17-/m0/s1
• InChIKey: YXNIVXKNIODZEW-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3,4,4-trimethyl-1-[4-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-3,4,4-trimethyl-1-[4-(morpholine-4-carbonyl)pyridin-2-yl]pyrrolidin-3-ol
• 别名: (3R)-3,4,4-trimethyl-1-[4-(4-morpholinylcarbonyl)-2-pyridinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.160454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9967192
• LogD (pH = 7.4): 1.0472319
• Log P: 1.0479184
• 摩尔折射率: 88.8459 cm^3
• 极化性: 33.540707 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.27
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2