[(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 362889
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C22H30N2O3/c1-15-6-7-19-16(2)21(27-20(19)10-15)22(26)24-12-17(18(13-24)14-25)11-23-8-4-3-5-9-23/h6-7,10,17-18,25H,3-5,8-9,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: HSCSLONKJDUESW-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0172305
• LogD (pH = 7.4): 0.45674765
• Log P: 2.2818174
• 摩尔折射率: 107.7436 cm^3
• 极化性: 42.01977 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 1.66
• LOG S: -3.32
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4