N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 706524
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)CCC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H33N3O2/c1-25-14-8-16(9-15-25)6-7-19(26)24-20-17-4-2-3-5-18(17)22(21(20)27)10-12-23-13-11-22/h2-5,16,20-21,23,27H,6-15H2,1H3,(H,24,26)/t20-,21+/m1/s1
• InChIKey: GQAVBAJSSHWNHX-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(1-methylpiperidin-4-yl)propanamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.462648
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.4573975
• LogD (pH = 7.4): -3.1943293
• Log P: 1.1100069
• 摩尔折射率: 107.9198 cm^3
• 极化性: 42.483337 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 1.94
• LOG S: -3.56
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4