N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 670996
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H25N3O2/c1-26-18-9-5-2-6-15(18)14-19(26)22(28)25-20-16-7-3-4-8-17(16)23(21(20)27)10-12-24-13-11-23/h2-9,14,20-21,24,27H,10-13H2,1H3,(H,25,28)/t20-,21+/m1/s1
• InChIKey: KLANMKGTBSOJFA-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]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methylindole-2-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.674527
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1107174
• LogD (pH = 7.4): -0.17632239
• Log P: 2.0868247
• 摩尔折射率: 109.5486 cm^3
• 极化性: 43.318687 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.58
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2