[(3R,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 594360
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H30N2O2/c24-15-20-14-23(13-19(20)12-22-9-2-1-3-10-22)21(25)18-8-7-16-5-4-6-17(16)11-18/h7-8,11,19-20,24H,1-6,9-10,12-15H2/t19-,20-/m1/s1
• InChIKey: RRZXNMHJULPVHN-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,3-dihydro-1H-indene-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2,3-dihydro-1H-inden-5-ylcarbonyl)-4-(1-piperidinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1462415
• LogD (pH = 7.4): 0.27364218
• Log P: 2.1835358
• 摩尔折射率: 101.8238 cm^3
• 极化性: 38.74444 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.22
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4