2-(1H-indol-3-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 439240
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2c[nH]c3c2cccc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C24H27N3O2/c1-29-23-22(18-7-2-4-8-19(18)24(23)10-12-25-13-11-24)27-21(28)14-16-15-26-20-9-5-3-6-17(16)20/h2-9,15,22-23,25-26H,10-14H2,1H3,(H,27,28)/t22-,23+/m1/s1
• InChIKey: BRIUSWXMDAKQLH-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: 2-(1H-indol-3-yl)-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.467283
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6527181
• LogD (pH = 7.4): 0.047339514
• Log P: 2.5664392
• 摩尔折射率: 113.577 cm^3
• 极化性: 45.534225 Å^3
• 极化表面积: 66.15 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: 3
• Log P: 2.97
• LOG S: -4.58
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4