N-[(2R,3R)-2-methoxy-1'-(pyridin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide

• ChemBase编号: 521309
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(CC2)Cc1ccncc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cscc2)c2c(C31CCN(CC3)Cc1ccncc1)cccc2
• InChI: InChI=1S/C25H27N3O2S/c1-30-23-22(27-24(29)19-8-15-31-17-19)20-4-2-3-5-21(20)25(23)9-13-28(14-10-25)16-18-6-11-26-12-7-18/h2-8,11-12,15,17,22-23H,9-10,13-14,16H2,1H3,(H,27,29)/t22-,23+/m1/s1
• InChIKey: WDIRSDBGOZRLHC-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(pyridin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(pyridin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(4-pyridinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.645732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3040744
• LogD (pH = 7.4): 2.0804071
• Log P: 3.1578023
• 摩尔折射率: 123.2953 cm^3
• 极化性: 47.435894 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.68
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4